3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one

C20H21F2NO3S — CID 99882958

IUPAC3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1F)N1CCC[C@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H21F2NO3S/c21-16-8-10-17(11-9-16)27(25,26)18-5-3-13-23(14-18)20(24)12-7-15-4-1-2-6-19(15)22/h1-2,4,6,8-11,18H,3,5,7,12-14H2/t18-/m0/s1
InChIKeyUNOHEXPRRYKMHQ-SFHVURJKSA-N
MW393.45 g/mol
LogP3.36
Rot. Bonds5

About 3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one

3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one (PubChem CID 99882958) has the molecular formula C20H21F2NO3S and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
PubChem CID99882958
Molecular FormulaC20H21F2NO3S
Molecular Weight393.45 g/mol
Exact Mass393.12
IUPAC Name3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1F)N1CCC[C@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H21F2NO3S/c21-16-8-10-17(11-9-16)27(25,26)18-5-3-13-23(14-18)20(24)12-7-15-4-1-2-6-19(15)22/h1-2,4,6,8-11,18H,3,5,7,12-14H2/t18-/m0/s1
InChIKeyUNOHEXPRRYKMHQ-SFHVURJKSA-N
XLogP3.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one (CID 99882958) is 3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one is O=C(CCc1ccccc1F)N1CCC[C@H](S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The InChIKey is UNOHEXPRRYKMHQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c21-16-8-10-17(11-9-16)27(25,26)18-5-3-13-23(14-18)20(24)12-7-15-4-1-2-6-19(15)22/h1-2,4,6,8-11,18H,3,5,7,12-14H2/t18-/m0/s1.
What are the key properties of 3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one has a molecular weight of 393.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 99882958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).